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CIF file

# This CIF file was created by TO_anneal version 1.009

data_10_2_1777_bgbmin.cif
# energy = 0.100394
#FD = 19.14 T-atoms/1000 Angstroms^3

_cell_length_a           7.4347
_cell_length_b           2.7803
_cell_length_c           11.9924
_cell_angle_alpha        90.0000
_cell_angle_beta         122.5405
_cell_angle_gamma        90.0000
_symmetry_space_group_name_H-M  'P 2/m'
_symmetry_Int_Tables_number 10

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.25770 0.50000 0.08927
O O_11_1 0.00000 0.50000 1.00000
O O_11_2 0.34185 0.00000 0.05930
O O_12_1 0.33285 0.50000 0.24372
Si Si2 0.44470 0.50000 0.61311
O O_22_1 0.50000 0.50000 0.50000
O O_22_2 0.31680 0.00000 0.59939

_iza_sc_Energy_eV_TO2 = 0.100394

_iza_sc_FrameworkDensity = 19.141298

_iza_sc_avgTD10 = 221.000

loop_
_iza_sc_CoordinationSequence
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60 
1 4 8 12 16 20 24 28 32 36 40 44 48 52 56 60

loop_
_iza_sc_VertexSymbols
4.4.4.4.0.0
4.4.4.4.0.0

#MMJT_TO_anneal_parms 14 7.434742631 2.780255406 11.992358514 2.138735534 0.257698125 0.089268140 0.444697180 0.613113847 0.341851200 0.059297512 0.332847680 0.243716813 0.316804505 0.599391214 0.100394003
# Graph Descriptor
# 10
# 2
# 20 20 
# 5
# 0 3 0
# 0 21 0
# 0 7 1
# 1 7 1
# 1 21 1

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10_2_1777 Dupes Run TOTOPOL

CIF file